Geometry & MOs

Info

ID:	322868
PubChem CID:	126671490
Reduced:	NOC5H5 (3)
Stoich.:	ABC5D5 (3)
Weight, g/mol:	397.179027
ΔH_f, kcal/mol:	-85.99
Dipole, Da:	4.85
IP(EA), eV:	-9.12(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4S)-4-(3,3-dimethyl-2-oxobutyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CCC(=O)O)C2=CC(=C(N=C2)N)C(=O)N

DOS

IR

Vibrations